#1,2-Naphthoquinone        
#Agnes 10/09  
CONFLIST NQ2        NQ2BK NQ2-1 NQ2DM

NATOM    NQ2DM      0
NATOM    NQ2BK      0
NATOM    NQ2-1      18

IATOM    NQ2-1  C1  0
IATOM    NQ2-1  O1  1
IATOM    NQ2-1  C2  2
IATOM    NQ2-1  O2  3
IATOM    NQ2-1  C3  4
IATOM    NQ2-1  H3  5
IATOM    NQ2-1  C4  6
IATOM    NQ2-1  H4  7
IATOM    NQ2-1  C5  8
IATOM    NQ2-1  H5  9
IATOM    NQ2-1  C6  10
IATOM    NQ2-1  H6  11
IATOM    NQ2-1  C7  12
IATOM    NQ2-1  H7  13
IATOM    NQ2-1  C8  14
IATOM    NQ2-1  H8  15
IATOM    NQ2-1  C9  16
IATOM    NQ2-1  C10 17

ATOMNAME NQ2-1    0  C1
ATOMNAME NQ2-1    1  O1 
ATOMNAME NQ2-1    2  C2 
ATOMNAME NQ2-1    3  O2 
ATOMNAME NQ2-1    4  C3 
ATOMNAME NQ2-1    5  H3 
ATOMNAME NQ2-1    6  C4 
ATOMNAME NQ2-1    7  H4 
ATOMNAME NQ2-1    8  C5 
ATOMNAME NQ2-1    9  H5 
ATOMNAME NQ2-1   10  C6 
ATOMNAME NQ2-1   11  H6 
ATOMNAME NQ2-1   12  C7 
ATOMNAME NQ2-1   13  H7 
ATOMNAME NQ2-1   14  C8 
ATOMNAME NQ2-1   15  H8 
ATOMNAME NQ2-1   16  C9 
ATOMNAME NQ2-1   17  C10 


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   NQ2-1      0

PKA      NQ2-1      0.0

ELECTRON NQ2-1      1

EM       NQ2-1      0.0

RXN      NQ2-1      -17.283


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  NQ2-1  C1  sp2       0     O1  0     C2  0     C9
CONNECT  NQ2-1  O1  s         0     C1
CONNECT  NQ2-1  C2  sp2       0     O2  0     C1  0     C3
CONNECT  NQ2-1  O2  s         0     C2
CONNECT  NQ2-1  C3  sp2       0     C2  0     H3  0     C4
CONNECT  NQ2-1  H3  s         0     C3
CONNECT  NQ2-1  C4  sp2       0     C3  0     H4  0     C10
CONNECT  NQ2-1  H4  s         0     C4
CONNECT  NQ2-1  C5  sp2       0     C10 0     H5  0     C6
CONNECT  NQ2-1  H5  s         0     C5
CONNECT  NQ2-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  NQ2-1  H6  s         0     C6
CONNECT  NQ2-1  C7  sp2       0     C8  0     C6  0     H7
CONNECT  NQ2-1  H7  s         0     C7
CONNECT  NQ2-1  C8  sp2       0     C7  0     C9  0     H8
CONNECT  NQ2-1  H8  s         0     C8
CONNECT  NQ2-1  C9  sp2       0     C1  0     C8  0     C10
CONNECT  NQ2-1  C10 sp2       0     C4  0     C5  0     C9


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   NQ2    C1  1.70
RADIUS   NQ2    O1  1.40
RADIUS   NQ2    C2  1.70
RADIUS   NQ2    O2  1.40
RADIUS   NQ2    C3  1.70
RADIUS   NQ2    H3  1.00
RADIUS   NQ2    C4  1.70
RADIUS   NQ2    H4  1.00
RADIUS   NQ2    C5  1.70
RADIUS   NQ2    H5  1.00
RADIUS   NQ2    C6  1.70
RADIUS   NQ2    H6  1.00
RADIUS   NQ2    C7  1.70
RADIUS   NQ2    H7  1.00
RADIUS   NQ2    C8  1.70
RADIUS   NQ2    H8  1.00
RADIUS   NQ2    C9  1.70
RADIUS   NQ2    C10 1.70


#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity pop=chelpg scf(maxcycle=600)   Agnes 10/09
CHARGE   NQ2-1  C1   0.28
CHARGE   NQ2-1  O1  -0.60
CHARGE   NQ2-1  C2   0.43
CHARGE   NQ2-1  O2  -0.65
CHARGE   NQ2-1  C3  -0.26
CHARGE   NQ2-1  H3   0.13
CHARGE   NQ2-1  C4  -0.39
CHARGE   NQ2-1  H4   0.15
CHARGE   NQ2-1  C5  -0.28
CHARGE   NQ2-1  H5   0.10
CHARGE   NQ2-1  C6  -0.06
CHARGE   NQ2-1  H6   0.07
CHARGE   NQ2-1  C7  -0.27
CHARGE   NQ2-1  H7   0.11
CHARGE   NQ2-1  C8  -0.04
CHARGE   NQ2-1  H8   0.09
CHARGE   NQ2-1  C9  -0.06  
CHARGE   NQ2-1  C10  0.25

TORSION  NQ2    O2   C2   C1   O1   f        0.0         1    180.00  
TORSION  NQ2    C8   C9   C1   O1   f        0.0         1    180.00  

#TORSION  NQ2    C7   C6   C5   C10  f        0.0         1      0.00 
#TORSION  NQ2    H5   C5   C10  C4   f        0.0         1      0.00
#TORSION  NQ2    C6   C7   C8   C9   f        0.0         1      0.00

#TORSION  NQ2    C7   C8   C9   C1   f        0.0         1      0.00 
#TORSION  NQ2    C5   C6   C7   C8   f        0.0         1      0.00
#TORSION  NQ2    H5   C5   C6   C7   f        0.0         1    180.00
#TORSION  NQ2    C6   C5   C10  C9   f        0.0         1    180.00 
#TORSION  NQ2    C6   C5   C10  C4   f        0.0         1      0.00 

#TORSION  NQ2    H5   C5   C10  C4   f        0.0         1      0.00

#ParaNam|Res  |Atom|Param/toggle
TRANS    NQ2          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     NQ2   0     C9 - C10- C1
#SPIN     NQ2   1     C8 - C5 - C10
#SPIN     NQ2   2     C1 - C4 - C9

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  NQ2   0     C1 - C4   WHOLE_CONF
ROTAMER  NQ2   1     C9 - C10  WHOLE_CONF
ROTAMER  NQ2   2     C2 - C7   WHOLE_CONF
                                                                                             159,0-1       Bot

